3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C29H24N4O4S — CID 71498475

IUPAC3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ncnc4c(-c5ccc(CCC(=O)O)cc5)csc34)cc2)cc1
InChIInChI=1S/C29H24N4O4S/c1-37-23-13-11-22(12-14-23)33-29(36)32-21-9-7-20(8-10-21)26-28-27(31-17-30-26)24(16-38-28)19-5-2-18(3-6-19)4-15-25(34)35/h2-3,5-14,16-17H,4,15H2,1H3,(H,34,35)(H2,32,33,36)
InChIKeyYBOSHMOHIGROHR-UHFFFAOYSA-N
MW524.60 g/mol
LogP6.70
Rot. Bonds8

About 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 71498475) has the molecular formula C29H24N4O4S and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID71498475
Molecular FormulaC29H24N4O4S
Molecular Weight524.60 g/mol
Exact Mass524.15
IUPAC Name3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCOc1ccc(NC(=O)Nc2ccc(-c3ncnc4c(-c5ccc(CCC(=O)O)cc5)csc34)cc2)cc1
InChIInChI=1S/C29H24N4O4S/c1-37-23-13-11-22(12-14-23)33-29(36)32-21-9-7-20(8-10-21)26-28-27(31-17-30-26)24(16-38-28)19-5-2-18(3-6-19)4-15-25(34)35/h2-3,5-14,16-17H,4,15H2,1H3,(H,34,35)(H2,32,33,36)
InChIKeyYBOSHMOHIGROHR-UHFFFAOYSA-N
XLogP6.70
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 71498475) is 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is COc1ccc(NC(=O)Nc2ccc(-c3ncnc4c(-c5ccc(CCC(=O)O)cc5)csc34)cc2)cc1.
What is the InChIKey of 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is YBOSHMOHIGROHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S/c1-37-23-13-11-22(12-14-23)33-29(36)32-21-9-7-20(8-10-21)26-28-27(31-17-30-26)24(16-38-28)19-5-2-18(3-6-19)4-15-25(34)35/h2-3,5-14,16-17H,4,15H2,1H3,(H,34,35)(H2,32,33,36).
What are the key properties of 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 524.60 g/mol, XLogP of 6.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 71498475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).